N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide

C11H14N4OS — CID 47043677

IUPACN-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ccc(CNC(=O)CCn2cncn2)s1
InChIInChI=1S/C11H14N4OS/c1-9-2-3-10(17-9)6-13-11(16)4-5-15-8-12-7-14-15/h2-3,7-8H,4-6H2,1H3,(H,13,16)
InChIKeyXGITUUHGXOZNJS-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.35
Rot. Bonds5

About N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide

N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 47043677) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID47043677
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ccc(CNC(=O)CCn2cncn2)s1
InChIInChI=1S/C11H14N4OS/c1-9-2-3-10(17-9)6-13-11(16)4-5-15-8-12-7-14-15/h2-3,7-8H,4-6H2,1H3,(H,13,16)
InChIKeyXGITUUHGXOZNJS-UHFFFAOYSA-N
XLogP1.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 655634
2-(1-Propyl-1H-tetrazol-5-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 655852
2-(1-Isopropyl-1H-tetrazol-5-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 649442
2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 1081025
N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide
CID 20266523
5-chloro-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide
CID 20266532
N-(thiophen-2-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 40560096
N-[(5-methylthiophen-2-yl)methyl]-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 53596697
N-[(5-methylthiophen-2-yl)methyl]-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 53609603
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 71880411
N-[(5-methylthiophen-2-yl)methyl]-2-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide
CID 72141748
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 17447802

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 47043677) is N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide is Cc1ccc(CNC(=O)CCn2cncn2)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is XGITUUHGXOZNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-9-2-3-10(17-9)6-13-11(16)4-5-15-8-12-7-14-15/h2-3,7-8H,4-6H2,1H3,(H,13,16).
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 250.33 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 47043677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).