5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine

C20H29N5O2S — CID 150724489

IUPAC5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
SMILESCCN(CC)CCS(=O)(=O)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1
InChIInChI=1S/C20H29N5O2S/c1-3-25(4-2)11-12-28(26,27)20-22-19(23-24-20)21-18-16-9-5-7-14(16)13-15-8-6-10-17(15)18/h13H,3-12H2,1-2H3,(H2,21,22,23,24)
InChIKeyJQNPGDVONOVZQC-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.64
Rot. Bonds8

About 5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine

5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 150724489) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
PubChem CID150724489
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
SMILESCCN(CC)CCS(=O)(=O)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1
InChIInChI=1S/C20H29N5O2S/c1-3-25(4-2)11-12-28(26,27)20-22-19(23-24-20)21-18-16-9-5-7-14(16)13-15-8-6-10-17(15)18/h13H,3-12H2,1-2H3,(H2,21,22,23,24)
InChIKeyJQNPGDVONOVZQC-UHFFFAOYSA-N
XLogP2.64
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxolan-3-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine
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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
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
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
1-[2-(dipropylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155224273
N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylethane-1,2-diamine
CID 153357160
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
ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate
CID 154663517
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)-3-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfanyl-1H-1,2,4-triazol-5-amine;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-1H-1,2,4-triazol-3-amine
CID 158706479
2-(diethylamino)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide;hydrochloride
CID 3069966

Frequently Asked Questions

What is the IUPAC name of 5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 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) is 5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine is CCN(CC)CCS(=O)(=O)c1nc(Nc2c3c(cc4c2CCC4)CCC3)n[nH]1.
What is the InChIKey of 5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is JQNPGDVONOVZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-3-25(4-2)11-12-28(26,27)20-22-19(23-24-20)21-18-16-9-5-7-14(16)13-15-8-6-10-17(15)18/h13H,3-12H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine?
5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 403.55 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(diethylamino)ethylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 150724489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).