phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone

C19H15N5OS — CID 2981269

IUPACphenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccccc1)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C19H15N5OS/c25-18(14-6-2-1-3-7-14)24-19(21-13-16-9-5-11-26-16)22-17(23-24)15-8-4-10-20-12-15/h1-12H,13H2,(H,21,22,23)
InChIKeyCUNMSHPZWAPFJW-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.70
Rot. Bonds5

About phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone

phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (PubChem CID 2981269) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
PubChem CID2981269
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Namephenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccccc1)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C19H15N5OS/c25-18(14-6-2-1-3-7-14)24-19(21-13-16-9-5-11-26-16)22-17(23-24)15-8-4-10-20-12-15/h1-12H,13H2,(H,21,22,23)
InChIKeyCUNMSHPZWAPFJW-UHFFFAOYSA-N
XLogP3.70
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (CID 2981269) is phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is O=C(c1ccccc1)n1nc(-c2cccnc2)nc1NCc1cccs1.
What is the InChIKey of phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The InChIKey is CUNMSHPZWAPFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS/c25-18(14-6-2-1-3-7-14)24-19(21-13-16-9-5-11-26-16)22-17(23-24)15-8-4-10-20-12-15/h1-12H,13H2,(H,21,22,23).
What are the key properties of phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone has a molecular weight of 361.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 2981269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).