(4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol

C11H12ClN5O3 — CID 118096554

IUPAC(4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol
SMILESCc1nnc(C)n1NC(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN5O3/c1-6-13-14-7(2)16(6)15-11(18)8-3-4-9(12)10(5-8)17(19)20/h3-5,11,15,18H,1-2H3
InChIKeyBEPBBOYWMXMYMJ-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.69
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol

(4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol (PubChem CID 118096554) has the molecular formula C11H12ClN5O3 and a molecular weight of 297.70 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol
PubChem CID118096554
Molecular FormulaC11H12ClN5O3
Molecular Weight297.70 g/mol
Exact Mass297.06
IUPAC Name(4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol
SMILESCc1nnc(C)n1NC(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN5O3/c1-6-13-14-7(2)16(6)15-11(18)8-3-4-9(12)10(5-8)17(19)20/h3-5,11,15,18H,1-2H3
InChIKeyBEPBBOYWMXMYMJ-UHFFFAOYSA-N
XLogP1.69
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
CID 124549223
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
CID 171268516
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716124
(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
CID 171262865
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
5-chloro-4-(4-chloro-3-nitrophenyl)-1-(difluoromethyl)-2-methylimidazole
CID 21266798
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile
CID 84816697
(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225933

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol?
The IUPAC name of (4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol (CID 118096554) is (4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol is Cc1nnc(C)n1NC(O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol?
The InChIKey is BEPBBOYWMXMYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O3/c1-6-13-14-7(2)16(6)15-11(18)8-3-4-9(12)10(5-8)17(19)20/h3-5,11,15,18H,1-2H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol?
(4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol has a molecular weight of 297.70 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol is sourced from PubChem (CID 118096554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).