N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine

C23H32N6O2S — CID 151933918

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC[C@H](CN2CCCC2)C1
InChIInChI=1S/C23H32N6O2S/c30-32(31,29-12-9-16(15-29)14-28-10-1-2-11-28)23-25-22(26-27-23)24-21-19-7-3-5-17(19)13-18-6-4-8-20(18)21/h13,16H,1-12,14-15H2,(H2,24,25,26,27)/t16-/m1/s1
InChIKeySZJNFLSNUVQBLU-MRXNPFEDSA-N
MW456.62 g/mol
LogP2.63
Rot. Bonds6

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine (PubChem CID 151933918) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine
PubChem CID151933918
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC[C@H](CN2CCCC2)C1
InChIInChI=1S/C23H32N6O2S/c30-32(31,29-12-9-16(15-29)14-28-10-1-2-11-28)23-25-22(26-27-23)24-21-19-7-3-5-17(19)13-18-6-4-8-20(18)21/h13,16H,1-12,14-15H2,(H2,24,25,26,27)/t16-/m1/s1
InChIKeySZJNFLSNUVQBLU-MRXNPFEDSA-N
XLogP2.63
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine;methoxymethylcyclopentane
CID 160825439
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxolan-3-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine
CID 151437111
5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
CID 162147472
cyclopentanol;1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-ol;5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 159760993
5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
CID 150724489
2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol
CID 157054177
1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide
CID 153356868
ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine
CID 153357308
7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile
CID 161317060
5-[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2,3-dihydro-1H-1,2,4-triazol-3-amine
CID 163945461
5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine
CID 150762948
N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine
CID 148649667

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine (CID 151933918) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine is O=S(=O)(c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1)N1CC[C@H](CN2CCCC2)C1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine?
The InChIKey is SZJNFLSNUVQBLU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H32N6O2S/c30-32(31,29-12-9-16(15-29)14-28-10-1-2-11-28)23-25-22(26-27-23)24-21-19-7-3-5-17(19)13-18-6-4-8-20(18)21/h13,16H,1-12,14-15H2,(H2,24,25,26,27)/t16-/m1/s1.
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine has a molecular weight of 456.62 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 151933918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).