N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H13N5OS2 — CID 972808

IUPACN-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2ncn(-c3ccccc3)n2)n1
InChIInChI=1S/C14H13N5OS2/c1-10-7-21-14(16-10)17-12(20)8-22-13-15-9-19(18-13)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,16,17,20)
InChIKeyXTLJFPWIEXRVRS-UHFFFAOYSA-N
MW331.43 g/mol
LogP2.76
Rot. Bonds5

About N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 972808) has the molecular formula C14H13N5OS2 and a molecular weight of 331.43 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID972808
Molecular FormulaC14H13N5OS2
Molecular Weight331.43 g/mol
Exact Mass331.06
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2ncn(-c3ccccc3)n2)n1
InChIInChI=1S/C14H13N5OS2/c1-10-7-21-14(16-10)17-12(20)8-22-13-15-9-19(18-13)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,16,17,20)
InChIKeyXTLJFPWIEXRVRS-UHFFFAOYSA-N
XLogP2.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-Phenyl-4-[(4h-1,2,4-Triazol-3-Ylsulfanyl)methyl]-1,3-Thiazol-2-Amine
CID 2366268
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 861927
N-[5-(2-anilino-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 3112396
N-(1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861214
4-{[(1-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl}-1,3-thiazol-2-amine
CID 890044
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1006911
N-(1,3-benzothiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2165076
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2202285
2-[(1-phenyl-1H-1,2,4-triazol-3-yl)thio]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2940142
N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 2997993
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 582346
N-[2-(4-Dimethylamino-phenylamino)-4'-methyl-[4,5']bithiazolyl-2'-yl]-acetamide
CID 1117215

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 972808) is N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1csc(NC(=O)CSc2ncn(-c3ccccc3)n2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XTLJFPWIEXRVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS2/c1-10-7-21-14(16-10)17-12(20)8-22-13-15-9-19(18-13)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,16,17,20).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 331.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 972808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).