1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide

C12H21N5O3S — CID 60506719

IUPAC1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2ncn[nH]2)CC1
InChIInChI=1S/C12H21N5O3S/c1-2-3-8-21(19,20)17-6-4-10(5-7-17)11(18)15-12-13-9-14-16-12/h9-10H,2-8H2,1H3,(H2,13,14,15,16,18)
InChIKeySSHQSTZABXNHOV-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.59
Rot. Bonds6

About 1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide

1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide (PubChem CID 60506719) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide
PubChem CID60506719
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Name1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2ncn[nH]2)CC1
InChIInChI=1S/C12H21N5O3S/c1-2-3-8-21(19,20)17-6-4-10(5-7-17)11(18)15-12-13-9-14-16-12/h9-10H,2-8H2,1H3,(H2,13,14,15,16,18)
InChIKeySSHQSTZABXNHOV-UHFFFAOYSA-N
XLogP0.59
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide?
The IUPAC name of 1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide (CID 60506719) is 1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide is CCCCS(=O)(=O)N1CCC(C(=O)Nc2ncn[nH]2)CC1.
What is the InChIKey of 1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide?
The InChIKey is SSHQSTZABXNHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-2-3-8-21(19,20)17-6-4-10(5-7-17)11(18)15-12-13-9-14-16-12/h9-10H,2-8H2,1H3,(H2,13,14,15,16,18).
What are the key properties of 1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide?
1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-N-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 60506719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).