4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

C14H15ClN4O2S — CID 4799981

IUPAC4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESCC(C)n1cnnc1SCC(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O2S/c1-9(2)19-8-16-18-14(19)22-7-12(20)17-13(21)10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,17,20,21)
InChIKeyKLOKEVCNDXTDTA-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.56
Rot. Bonds5

About 4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (PubChem CID 4799981) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is 4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
PubChem CID4799981
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC Name4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESCC(C)n1cnnc1SCC(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O2S/c1-9(2)19-8-16-18-14(19)22-7-12(20)17-13(21)10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,17,20,21)
InChIKeyKLOKEVCNDXTDTA-UHFFFAOYSA-N
XLogP2.56
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}benzamide
CID 1511773
4-chloro-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497700
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497736
4-chloro-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497696
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497731
N-{[5-(allylsulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzenecarboxamide
CID 3346295
4-chloro-N-[(5-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6495956
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24791365
4-Chloro-N-[5-(1H-1,2,4-triazol-1-yl)pentyl]benzamide
CID 13588904
4-chloro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 2515041
4-chloro-N-[2-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2959770
N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 7675641

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (CID 4799981) is 4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is CC(C)n1cnnc1SCC(=O)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The InChIKey is KLOKEVCNDXTDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/c1-9(2)19-8-16-18-14(19)22-7-12(20)17-13(21)10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,17,20,21).
What are the key properties of 4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide has a molecular weight of 338.82 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 4799981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).