(3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine

C16H16ClF2N5O — CID 171547781

IUPAC(3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C(\C=C/C)c1nnc(-c2cc(Cl)cnc2OC(F)F)n1C
InChIInChI=1S/C16H16ClF2N5O/c1-4-6-10(12(20)5-2)13-22-23-14(24(13)3)11-7-9(17)8-21-15(11)25-16(18)19/h4-8,16H,2,20H2,1,3H3/b6-4-,12-10-
InChIKeyIBAKVQPYPZRXGJ-OHPMOLHNSA-N
MW367.79 g/mol
LogP3.56
Rot. Bonds6

About (3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine

(3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine (PubChem CID 171547781) has the molecular formula C16H16ClF2N5O and a molecular weight of 367.79 g/mol. Its IUPAC name is (3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine
PubChem CID171547781
Molecular FormulaC16H16ClF2N5O
Molecular Weight367.79 g/mol
Exact Mass367.10
IUPAC Name(3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C(\C=C/C)c1nnc(-c2cc(Cl)cnc2OC(F)F)n1C
InChIInChI=1S/C16H16ClF2N5O/c1-4-6-10(12(20)5-2)13-22-23-14(24(13)3)11-7-9(17)8-21-15(11)25-16(18)19/h4-8,16H,2,20H2,1,3H3/b6-4-,12-10-
InChIKeyIBAKVQPYPZRXGJ-OHPMOLHNSA-N
XLogP3.56
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine?
The IUPAC name of (3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine (CID 171547781) is (3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine is C=C/C(N)=C(\C=C/C)c1nnc(-c2cc(Cl)cnc2OC(F)F)n1C.
What is the InChIKey of (3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine?
The InChIKey is IBAKVQPYPZRXGJ-OHPMOLHNSA-N. The full InChI is InChI=1S/C16H16ClF2N5O/c1-4-6-10(12(20)5-2)13-22-23-14(24(13)3)11-7-9(17)8-21-15(11)25-16(18)19/h4-8,16H,2,20H2,1,3H3/b6-4-,12-10-.
What are the key properties of (3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine?
(3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 367.79 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 171547781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).