N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide

C13H11N7OS — CID 145039639

IUPACN-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc(SNc2ncccn2)cc1)c1ncn[nH]1
InChIInChI=1S/C13H11N7OS/c21-12(11-16-8-17-19-11)18-9-2-4-10(5-3-9)22-20-13-14-6-1-7-15-13/h1-8H,(H,18,21)(H,14,15,20)(H,16,17,19)
InChIKeyVIWAKQUOINLVKZ-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.97
Rot. Bonds5

About N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide

N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 145039639) has the molecular formula C13H11N7OS and a molecular weight of 313.35 g/mol. Its IUPAC name is N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID145039639
Molecular FormulaC13H11N7OS
Molecular Weight313.35 g/mol
Exact Mass313.07
IUPAC NameN-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1ccc(SNc2ncccn2)cc1)c1ncn[nH]1
InChIInChI=1S/C13H11N7OS/c21-12(11-16-8-17-19-11)18-9-2-4-10(5-3-9)22-20-13-14-6-1-7-15-13/h1-8H,(H,18,21)(H,14,15,20)(H,16,17,19)
InChIKeyVIWAKQUOINLVKZ-UHFFFAOYSA-N
XLogP1.97
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide
CID 145039658
N-(4-acetylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 743922
5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide
CID 145039700
N-(4-ethylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 779767
N-(3,4-dichlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 779758
N-(6-amino-3-pyridinyl)-1H-1,2,4-triazole-5-carboxamide
CID 63653831
2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
CID 145039648
N-(3-acetylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 741077
N-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 755004
N-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 81259904
N-(2-iodophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 604403
3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide
CID 145039706

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide (CID 145039639) is N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1ccc(SNc2ncccn2)cc1)c1ncn[nH]1.
What is the InChIKey of N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is VIWAKQUOINLVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7OS/c21-12(11-16-8-17-19-11)18-9-2-4-10(5-3-9)22-20-13-14-6-1-7-15-13/h1-8H,(H,18,21)(H,14,15,20)(H,16,17,19).
What are the key properties of N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 313.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 145039639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).