4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide

C17H24N6OS — CID 31074367

IUPAC4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC(Cn3cc(CN)nn3)CC2)c1
InChIInChI=1S/C17H24N6OS/c1-25-16-4-2-3-14(9-16)19-17(24)22-7-5-13(6-8-22)11-23-12-15(10-18)20-21-23/h2-4,9,12-13H,5-8,10-11,18H2,1H3,(H,19,24)
InChIKeyNSXNQTUNHFCUBZ-UHFFFAOYSA-N
MW360.49 g/mol
LogP2.40
Rot. Bonds5

About 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide

4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide (PubChem CID 31074367) has the molecular formula C17H24N6OS and a molecular weight of 360.49 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
PubChem CID31074367
Molecular FormulaC17H24N6OS
Molecular Weight360.49 g/mol
Exact Mass360.17
IUPAC Name4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1cccc(NC(=O)N2CCC(Cn3cc(CN)nn3)CC2)c1
InChIInChI=1S/C17H24N6OS/c1-25-16-4-2-3-14(9-16)19-17(24)22-7-5-13(6-8-22)11-23-12-15(10-18)20-21-23/h2-4,9,12-13H,5-8,10-11,18H2,1H3,(H,19,24)
InChIKeyNSXNQTUNHFCUBZ-UHFFFAOYSA-N
XLogP2.40
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide (CID 31074367) is 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide is CSc1cccc(NC(=O)N2CCC(Cn3cc(CN)nn3)CC2)c1.
What is the InChIKey of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
The InChIKey is NSXNQTUNHFCUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6OS/c1-25-16-4-2-3-14(9-16)19-17(24)22-7-5-13(6-8-22)11-23-12-15(10-18)20-21-23/h2-4,9,12-13H,5-8,10-11,18H2,1H3,(H,19,24).
What are the key properties of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide?
4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide has a molecular weight of 360.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(3-methylsulfanylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 31074367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).