1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine

C12H15ClN4S — CID 113226497

IUPAC1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
SMILESClc1ccc(CNCc2nnc3n2CCCC3)s1
InChIInChI=1S/C12H15ClN4S/c13-10-5-4-9(18-10)7-14-8-12-16-15-11-3-1-2-6-17(11)12/h4-5,14H,1-3,6-8H2
InChIKeyKYRCMENXQNCSET-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.62
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine

1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine (PubChem CID 113226497) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
PubChem CID113226497
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC Name1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
SMILESClc1ccc(CNCc2nnc3n2CCCC3)s1
InChIInChI=1S/C12H15ClN4S/c13-10-5-4-9(18-10)7-14-8-12-16-15-11-3-1-2-6-17(11)12/h4-5,14H,1-3,6-8H2
InChIKeyKYRCMENXQNCSET-UHFFFAOYSA-N
XLogP2.62
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride
CID 71896268
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-(1,3-thiazol-5-yl)methanamine
CID 103792668
N-[(5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654114
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119142155
1-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 97196735
2,5-dichloro-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107076942
2-(5-chlorothiophen-2-yl)-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 75456428
3-pyrrolidin-1-yl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 107077486
2,4-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566009
2-chloro-6-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077638
2-phenoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077354
2-(1-methyl-1,2,4-triazol-3-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077668

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine (CID 113226497) is 1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine is Clc1ccc(CNCc2nnc3n2CCCC3)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The InChIKey is KYRCMENXQNCSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c13-10-5-4-9(18-10)7-14-8-12-16-15-11-3-1-2-6-17(11)12/h4-5,14H,1-3,6-8H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine has a molecular weight of 282.80 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 113226497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).