(1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine

C16H18ClF2N5O2 — CID 145351429

IUPAC(1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine
SMILESC/C(N)=C(C)/C=C(\N)OCc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C16H18ClF2N5O2/c1-9(10(2)20)5-15(21)25-8-11-7-24(23-22-11)12-3-4-13(17)14(6-12)26-16(18)19/h3-7,16H,8,20-21H2,1-2H3/b10-9-,15-5+
InChIKeyAWHVDBZCLSPRPX-TWLWBBMBSA-N
MW385.80 g/mol
LogP3.09
Rot. Bonds7

About (1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine

(1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine (PubChem CID 145351429) has the molecular formula C16H18ClF2N5O2 and a molecular weight of 385.80 g/mol. Its IUPAC name is (1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine
PubChem CID145351429
Molecular FormulaC16H18ClF2N5O2
Molecular Weight385.80 g/mol
Exact Mass385.11
IUPAC Name(1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine
SMILESC/C(N)=C(C)/C=C(\N)OCc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C16H18ClF2N5O2/c1-9(10(2)20)5-15(21)25-8-11-7-24(23-22-11)12-3-4-13(17)14(6-12)26-16(18)19/h3-7,16H,8,20-21H2,1-2H3/b10-9-,15-5+
InChIKeyAWHVDBZCLSPRPX-TWLWBBMBSA-N
XLogP3.09
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine (CID 145351429) is (1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine is C/C(N)=C(C)/C=C(\N)OCc1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1.
What is the InChIKey of (1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine?
The InChIKey is AWHVDBZCLSPRPX-TWLWBBMBSA-N. The full InChI is InChI=1S/C16H18ClF2N5O2/c1-9(10(2)20)5-15(21)25-8-11-7-24(23-22-11)12-3-4-13(17)14(6-12)26-16(18)19/h3-7,16H,8,20-21H2,1-2H3/b10-9-,15-5+.
What are the key properties of (1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine?
(1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine has a molecular weight of 385.80 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-methylpenta-1,3-diene-1,4-diamine is sourced from PubChem (CID 145351429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).