2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide

C13H12N6OS — CID 66376479

IUPAC2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccc(-n3cncn3)cc2)cs1
InChIInChI=1S/C13H12N6OS/c14-5-12-18-11(6-21-12)13(20)17-9-1-3-10(4-2-9)19-8-15-7-16-19/h1-4,6-8H,5,14H2,(H,17,20)
InChIKeyRHBZHXHKCFDSQU-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.43
Rot. Bonds4

About 2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 66376479) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID66376479
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccc(-n3cncn3)cc2)cs1
InChIInChI=1S/C13H12N6OS/c14-5-12-18-11(6-21-12)13(20)17-9-1-3-10(4-2-9)19-8-15-7-16-19/h1-4,6-8H,5,14H2,(H,17,20)
InChIKeyRHBZHXHKCFDSQU-UHFFFAOYSA-N
XLogP1.43
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(aminomethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66378569
3-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 61102206
2-(2-aminoethyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618402
2-(aminomethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66377436
2-bromo-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 63680079
2-(aminomethyl)-N-(4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119707103
2-(aminomethyl)-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-1,3-thiazole-4-carboxamide
CID 119848862
2-(aminomethyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119749382
2-(aminomethyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119832087
2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide
CID 113266598
2-(aminomethyl)-N-[4-(propylsulfonylamino)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119754236
(2S)-2-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79024180

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 66376479) is 2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)Nc2ccc(-n3cncn3)cc2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is RHBZHXHKCFDSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS/c14-5-12-18-11(6-21-12)13(20)17-9-1-3-10(4-2-9)19-8-15-7-16-19/h1-4,6-8H,5,14H2,(H,17,20).
What are the key properties of 2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 300.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66376479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).