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

C18H26N6S — CID 153357160

IUPACN-[[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
SMILESCN(C)CCNSc1n[nH]c(Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C18H26N6S/c1-24(2)10-9-19-25-18-21-17(22-23-18)20-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11,19H,3-10H2,1-2H3,(H2,20,21,22,23)
InChIKeySBLFXMXFOJAJTJ-UHFFFAOYSA-N
MW358.52 g/mol
LogP2.68
Rot. Bonds7

About 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

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 (PubChem CID 153357160) has the molecular formula C18H26N6S and a molecular weight of 358.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID153357160
Molecular FormulaC18H26N6S
Molecular Weight358.52 g/mol
Exact Mass358.19
IUPAC NameN-[[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
SMILESCN(C)CCNSc1n[nH]c(Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C18H26N6S/c1-24(2)10-9-19-25-18-21-17(22-23-18)20-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11,19H,3-10H2,1-2H3,(H2,20,21,22,23)
InChIKeySBLFXMXFOJAJTJ-UHFFFAOYSA-N
XLogP2.68
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[(2-cyclopropyl-2,8-diazaspiro[4.5]decan-8-yl)sulfanyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-5-amine
CID 153357315
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[7-(2,2,2-trifluoroethyl)-2,7-diazaspiro[3.4]octan-2-yl]sulfanyl]-1H-1,2,4-triazol-5-amine
CID 153357341
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
N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]oxysulfanyl]-N,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-amine
CID 153356731
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
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
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-dihydro-1H-inden-5-yl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 43200388
CID 175753183
CID 175753183
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
CID 175825031
CID 175825031
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCNSc1n[nH]c(Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 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?
The InChIKey is SBLFXMXFOJAJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6S/c1-24(2)10-9-19-25-18-21-17(22-23-18)20-16-14-7-3-5-12(14)11-13-6-4-8-15(13)16/h11,19H,3-10H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 358.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153357160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).