1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

C9H12N4S — CID 60978892

IUPAC1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCc1ccc(CNCc2ncn[nH]2)s1
InChIInChI=1S/C9H12N4S/c1-7-2-3-8(14-7)4-10-5-9-11-6-12-13-9/h2-3,6,10H,4-5H2,1H3,(H,11,12,13)
InChIKeyOHRHGQFESPVIDW-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.46
Rot. Bonds4

About 1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine

1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (PubChem CID 60978892) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
PubChem CID60978892
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
SMILESCc1ccc(CNCc2ncn[nH]2)s1
InChIInChI=1S/C9H12N4S/c1-7-2-3-8(14-7)4-10-5-9-11-6-12-13-9/h2-3,6,10H,4-5H2,1H3,(H,11,12,13)
InChIKeyOHRHGQFESPVIDW-UHFFFAOYSA-N
XLogP1.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea
CID 47220467
3-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 47253181
[3-(thiophen-2-yl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride
CID 50988713
1-[5-(thiophen-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
CID 137971719
1-[(5-methyl-2-thienyl)methyl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)piperidine
CID 53192044
1-[(5-methylthiophen-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 53192264
5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 87052012
5-methyl-3-[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 87052016
n-(Thiophen-2-ylmethyl)-2-(1h-1,2,4-triazol-1-yl)ethan-1-amine
CID 61940746
N-[(4-bromothiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546558
1-[(3-Ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75514148
5-methyl-3-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 91653779

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine (CID 60978892) is 1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is Cc1ccc(CNCc2ncn[nH]2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
The InChIKey is OHRHGQFESPVIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-7-2-3-8(14-7)4-10-5-9-11-6-12-13-9/h2-3,6,10H,4-5H2,1H3,(H,11,12,13).
What are the key properties of 1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine?
1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine has a molecular weight of 208.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine is sourced from PubChem (CID 60978892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).