1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol

C16H16ClN5O — CID 168639271

IUPAC1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C16H16ClN5O/c17-8-14(23)10-19-13-5-3-11(4-6-13)15-20-16(22-21-15)12-2-1-7-18-9-12/h1-7,9,14,19,23H,8,10H2,(H,20,21,22)
InChIKeyNBOXFQAWVWYVQT-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.55
Rot. Bonds6

About 1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol

1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol (PubChem CID 168639271) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol
PubChem CID168639271
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C16H16ClN5O/c17-8-14(23)10-19-13-5-3-11(4-6-13)15-20-16(22-21-15)12-2-1-7-18-9-12/h1-7,9,14,19,23H,8,10H2,(H,20,21,22)
InChIKeyNBOXFQAWVWYVQT-UHFFFAOYSA-N
XLogP2.55
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol with MolForge

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Related Compounds

2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 168522742
4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
CID 177307387
2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609110
1-chloro-3-[4-(4-phenylphenyl)anilino]propan-2-ol
CID 168636829
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95390981
3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 918282
sodium 2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)pyridine
CID 22564555
5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
CID 43826587
3,5-bis(5-phenyl-1H-1,2,4-triazol-3-yl)pyridine
CID 118529419
1-chloro-3-[4-(2-pyridin-4-ylethyl)anilino]propan-2-ol
CID 168638130
1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol
CID 168636588
3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol (CID 168639271) is 1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol is OC(CCl)CNc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1.
What is the InChIKey of 1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol?
The InChIKey is NBOXFQAWVWYVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c17-8-14(23)10-19-13-5-3-11(4-6-13)15-20-16(22-21-15)12-2-1-7-18-9-12/h1-7,9,14,19,23H,8,10H2,(H,20,21,22).
What are the key properties of 1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol?
1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol has a molecular weight of 329.79 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol is sourced from PubChem (CID 168639271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).