3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide

C18H21N5OS2 — CID 110620277

IUPAC3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
SMILESCc1nc(CCNC(=O)CCSc2nnc(-c3ccccc3)n2C)cs1
InChIInChI=1S/C18H21N5OS2/c1-13-20-15(12-26-13)8-10-19-16(24)9-11-25-18-22-21-17(23(18)2)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,19,24)
InChIKeyDCTOVQPCWQPFOK-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.09
Rot. Bonds8

About 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide

3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide (PubChem CID 110620277) has the molecular formula C18H21N5OS2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
PubChem CID110620277
Molecular FormulaC18H21N5OS2
Molecular Weight387.53 g/mol
Exact Mass387.12
IUPAC Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
SMILESCc1nc(CCNC(=O)CCSc2nnc(-c3ccccc3)n2C)cs1
InChIInChI=1S/C18H21N5OS2/c1-13-20-15(12-26-13)8-10-19-16(24)9-11-25-18-22-21-17(23(18)2)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,19,24)
InChIKeyDCTOVQPCWQPFOK-UHFFFAOYSA-N
XLogP3.09
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 110408830
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3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylpropanamide
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N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
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N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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N-(1H-indol-3-ylmethyl)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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2-methyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
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N-(2-benzylsulfanylethyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 56789231
N-[2-(2-fluorophenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide
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2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 103932658
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
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4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide?
The IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide (CID 110620277) is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide?
The canonical SMILES for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide is Cc1nc(CCNC(=O)CCSc2nnc(-c3ccccc3)n2C)cs1.
What is the InChIKey of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide?
The InChIKey is DCTOVQPCWQPFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS2/c1-13-20-15(12-26-13)8-10-19-16(24)9-11-25-18-22-21-17(23(18)2)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,19,24).
What are the key properties of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide?
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide has a molecular weight of 387.53 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 110620277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).