(Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C16H13ClN4O — CID 21381374

IUPAC(Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1ccc(COc2cccc(/C=N\n3cnnc3)c2)cc1
InChIInChI=1S/C16H13ClN4O/c17-15-6-4-13(5-7-15)10-22-16-3-1-2-14(8-16)9-20-21-11-18-19-12-21/h1-9,11-12H,10H2/b20-9-
InChIKeyYKLNBPBXYCPSGQ-UKWGHVSLSA-N
MW312.76 g/mol
LogP3.39
Rot. Bonds5

About (Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 21381374) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is (Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID21381374
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name(Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1ccc(COc2cccc(/C=N\n3cnnc3)c2)cc1
InChIInChI=1S/C16H13ClN4O/c17-15-6-4-13(5-7-15)10-22-16-3-1-2-14(8-16)9-20-21-11-18-19-12-21/h1-9,11-12H,10H2/b20-9-
InChIKeyYKLNBPBXYCPSGQ-UKWGHVSLSA-N
XLogP3.39
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5415727
4-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340578
(NZ)-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681560
1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629559
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3299311
(1R,2R,6S,7R)-4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081253
(E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 110339660
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 872664
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
N-(3,5-dichlorophenyl)-1-(3-phenylmethoxyphenyl)methanimine
CID 2197856
(NE)-N-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 42233568

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 21381374) is (Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Clc1ccc(COc2cccc(/C=N\n3cnnc3)c2)cc1.
What is the InChIKey of (Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is YKLNBPBXYCPSGQ-UKWGHVSLSA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-15-6-4-13(5-7-15)10-22-16-3-1-2-14(8-16)9-20-21-11-18-19-12-21/h1-9,11-12H,10H2/b20-9-.
What are the key properties of (Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 312.76 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 21381374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).