2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide

C12H14ClN5OS — CID 7978073

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nncn1N)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN5OS/c1-8(9-2-4-10(13)5-3-9)16-11(19)6-20-12-17-15-7-18(12)14/h2-5,7-8H,6,14H2,1H3,(H,16,19)/t8-/m0/s1
InChIKeyKJGZZCVYRXXEIU-QMMMGPOBSA-N
MW311.80 g/mol
LogP1.61
Rot. Bonds5

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide (PubChem CID 7978073) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
PubChem CID7978073
Molecular FormulaC12H14ClN5OS
Molecular Weight311.80 g/mol
Exact Mass311.06
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nncn1N)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN5OS/c1-8(9-2-4-10(13)5-3-9)16-11(19)6-20-12-17-15-7-18(12)14/h2-5,7-8H,6,14H2,1H3,(H,16,19)/t8-/m0/s1
InChIKeyKJGZZCVYRXXEIU-QMMMGPOBSA-N
XLogP1.61
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978076
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9060526
2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 7595701
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 7977562
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515155
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
CID 7977559
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7533110
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8633686
3-[5-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385687
N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
CID 18072303
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7977956

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide (CID 7978073) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide is C[C@H](NC(=O)CSc1nncn1N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
The InChIKey is KJGZZCVYRXXEIU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-8(9-2-4-10(13)5-3-9)16-11(19)6-20-12-17-15-7-18(12)14/h2-5,7-8H,6,14H2,1H3,(H,16,19)/t8-/m0/s1.
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide has a molecular weight of 311.80 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 7978073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).