3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole

C10H13N3S — CID 61336540

IUPAC3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
SMILESCCCc1n[nH]c(Cc2cccs2)n1
InChIInChI=1S/C10H13N3S/c1-2-4-9-11-10(13-12-9)7-8-5-3-6-14-8/h3,5-6H,2,4,7H2,1H3,(H,11,12,13)
InChIKeyZTYYKKMBFROTSK-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.41
Rot. Bonds4

About 3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole

3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole (PubChem CID 61336540) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
PubChem CID61336540
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
SMILESCCCc1n[nH]c(Cc2cccs2)n1
InChIInChI=1S/C10H13N3S/c1-2-4-9-11-10(13-12-9)7-8-5-3-6-14-8/h3,5-6H,2,4,7H2,1H3,(H,11,12,13)
InChIKeyZTYYKKMBFROTSK-UHFFFAOYSA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 131889257
5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole
CID 61337312
2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62536890
5-(2-methylpropyl)-3-propyl-1H-1,2,4-triazole
CID 61337321
3-(2-methoxypropylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 167958102
5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 118564355
3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568457
3-methyl-5-[1-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 134052449
2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607216
5-bromo-N-methyl-6-propyl-2-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 66305557
2-propyl-6-(2-thiophen-2-ylethoxy)pyrimidin-4-amine
CID 80949925
6-N-ethyl-2-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80955053

Frequently Asked Questions

What is the IUPAC name of 3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole (CID 61336540) is 3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole is CCCc1n[nH]c(Cc2cccs2)n1.
What is the InChIKey of 3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The InChIKey is ZTYYKKMBFROTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-2-4-9-11-10(13-12-9)7-8-5-3-6-14-8/h3,5-6H,2,4,7H2,1H3,(H,11,12,13).
What are the key properties of 3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole has a molecular weight of 207.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 61336540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).