2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide

C14H17ClN6O2S — CID 78594551

IUPAC2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H17ClN6O2S/c1-24-5-4-10(20-14(16)23)13(22)19-11-6-9(15)2-3-12(11)21-8-17-7-18-21/h2-3,6-8,10H,4-5H2,1H3,(H,19,22)(H3,16,20,23)
InChIKeyQEKWUZXQUKQKGD-UHFFFAOYSA-N
MW368.85 g/mol
LogP1.65
Rot. Bonds7

About 2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide

2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide (PubChem CID 78594551) has the molecular formula C14H17ClN6O2S and a molecular weight of 368.85 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
PubChem CID78594551
Molecular FormulaC14H17ClN6O2S
Molecular Weight368.85 g/mol
Exact Mass368.08
IUPAC Name2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H17ClN6O2S/c1-24-5-4-10(20-14(16)23)13(22)19-11-6-9(15)2-3-12(11)21-8-17-7-18-21/h2-3,6-8,10H,4-5H2,1H3,(H,19,22)(H3,16,20,23)
InChIKeyQEKWUZXQUKQKGD-UHFFFAOYSA-N
XLogP1.65
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 8023758
2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 62855749
2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide
CID 47097093
2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 51072518
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
2,5-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 31527228
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838457
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579696
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide (CID 78594551) is 2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide is CSCCC(NC(N)=O)C(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is QEKWUZXQUKQKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O2S/c1-24-5-4-10(20-14(16)23)13(22)19-11-6-9(15)2-3-12(11)21-8-17-7-18-21/h2-3,6-8,10H,4-5H2,1H3,(H,19,22)(H3,16,20,23).
What are the key properties of 2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide?
2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 368.85 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 78594551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).