5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane

C14H15ClN6OS2 — CID 158567778

IUPAC5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane
SMILESCc1cnc(-n2ncnc2[C@@H](C)NC(=O)c2csc(Cl)c2)nc1.S
InChIInChI=1S/C14H13ClN6OS.H2S/c1-8-4-16-14(17-5-8)21-12(18-7-19-21)9(2)20-13(22)10-3-11(15)23-6-10;/h3-7,9H,1-2H3,(H,20,22);1H2/t9-;/m1./s1
InChIKeyHRRREFGVGNWPKJ-SBSPUUFOSA-N
MW382.90 g/mol
LogP2.68
Rot. Bonds4

About 5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane

5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane (PubChem CID 158567778) has the molecular formula C14H15ClN6OS2 and a molecular weight of 382.90 g/mol. Its IUPAC name is 5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane.

Molecular Properties

Compound Name5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane
PubChem CID158567778
Molecular FormulaC14H15ClN6OS2
Molecular Weight382.90 g/mol
Exact Mass382.04
IUPAC Name5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane
SMILESCc1cnc(-n2ncnc2[C@@H](C)NC(=O)c2csc(Cl)c2)nc1.S
InChIInChI=1S/C14H13ClN6OS.H2S/c1-8-4-16-14(17-5-8)21-12(18-7-19-21)9(2)20-13(22)10-3-11(15)23-6-10;/h3-7,9H,1-2H3,(H,20,22);1H2/t9-;/m1./s1
InChIKeyHRRREFGVGNWPKJ-SBSPUUFOSA-N
XLogP2.68
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
CID 158639202
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146
3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 155434458
5-(4-chlorophenyl)-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide;sulfane
CID 160976692
3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane
CID 157446243
3-cyano-N-[(1S)-1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135185441
3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane
CID 162169965
1-(6-chloro-4-methyl-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221869
N-[(1S)-1-[2-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 167507539
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
1-(2-chloro-4,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409507
3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146788195

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane?
The IUPAC name of 5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane (CID 158567778) is 5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane.
What is the SMILES notation for 5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane?
The canonical SMILES for 5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane is Cc1cnc(-n2ncnc2[C@@H](C)NC(=O)c2csc(Cl)c2)nc1.S.
What is the InChIKey of 5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane?
The InChIKey is HRRREFGVGNWPKJ-SBSPUUFOSA-N. The full InChI is InChI=1S/C14H13ClN6OS.H2S/c1-8-4-16-14(17-5-8)21-12(18-7-19-21)9(2)20-13(22)10-3-11(15)23-6-10;/h3-7,9H,1-2H3,(H,20,22);1H2/t9-;/m1./s1.
What are the key properties of 5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane?
5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane has a molecular weight of 382.90 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane is sourced from PubChem (CID 158567778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).