N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline

C18H16ClN5 — CID 9211953

IUPACN-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline
SMILESClc1cccc(N/N=C\C=C\c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C18H16ClN5/c19-16-8-4-9-17(12-16)21-20-11-5-10-18-14-24(23-22-18)13-15-6-2-1-3-7-15/h1-12,14,21H,13H2/b10-5+,20-11-
InChIKeyXVEJLIKTILXWSD-MBNCGYCESA-N
MW337.81 g/mol
LogP4.09
Rot. Bonds6

About N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline

N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline (PubChem CID 9211953) has the molecular formula C18H16ClN5 and a molecular weight of 337.81 g/mol. Its IUPAC name is N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline.

Molecular Properties

Compound NameN-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline
PubChem CID9211953
Molecular FormulaC18H16ClN5
Molecular Weight337.81 g/mol
Exact Mass337.11
IUPAC NameN-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline
SMILESClc1cccc(N/N=C\C=C\c2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C18H16ClN5/c19-16-8-4-9-17(12-16)21-20-11-5-10-18-14-24(23-22-18)13-15-6-2-1-3-7-15/h1-12,14,21H,13H2/b10-5+,20-11-
InChIKeyXVEJLIKTILXWSD-MBNCGYCESA-N
XLogP4.09
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]hydroxylamine
CID 7130902
(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal
CID 25323162
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9088040
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-N-methylaniline
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N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-hydroxybenzamide
CID 9212475
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-chloroaniline
CID 8972812
2-[(2Z)-2-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 9296249
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-methylfuran-3-carboxamide
CID 9231287
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-(3,5-dimethylphenoxy)acetamide
CID 9217455
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 9240820
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-ethoxybenzamide
CID 9231357
(3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9215011

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline?
The IUPAC name of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline (CID 9211953) is N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline.
What is the SMILES notation for N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline?
The canonical SMILES for N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline is Clc1cccc(N/N=C\C=C\c2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline?
The InChIKey is XVEJLIKTILXWSD-MBNCGYCESA-N. The full InChI is InChI=1S/C18H16ClN5/c19-16-8-4-9-17(12-16)21-20-11-5-10-18-14-24(23-22-18)13-15-6-2-1-3-7-15/h1-12,14,21H,13H2/b10-5+,20-11-.
What are the key properties of N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline?
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline has a molecular weight of 337.81 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline is sourced from PubChem (CID 9211953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).