1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide

C17H21ClFN5O — CID 126773597

IUPAC1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)N(C)C2CCN(C)CC2)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C17H21ClFN5O/c1-11-16(17(25)23(3)13-6-8-22(2)9-7-13)20-21-24(11)15-5-4-12(18)10-14(15)19/h4-5,10,13H,6-9H2,1-3H3
InChIKeyFTJWLDJQKAQTSN-UHFFFAOYSA-N
MW365.84 g/mol
LogP2.53
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide

1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide (PubChem CID 126773597) has the molecular formula C17H21ClFN5O and a molecular weight of 365.84 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
PubChem CID126773597
Molecular FormulaC17H21ClFN5O
Molecular Weight365.84 g/mol
Exact Mass365.14
IUPAC Name1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)N(C)C2CCN(C)CC2)nnn1-c1ccc(Cl)cc1F
InChIInChI=1S/C17H21ClFN5O/c1-11-16(17(25)23(3)13-6-8-22(2)9-7-13)20-21-24(11)15-5-4-12(18)10-14(15)19/h4-5,10,13H,6-9H2,1-3H3
InChIKeyFTJWLDJQKAQTSN-UHFFFAOYSA-N
XLogP2.53
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide (CID 126773597) is 1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide is Cc1c(C(=O)N(C)C2CCN(C)CC2)nnn1-c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide?
The InChIKey is FTJWLDJQKAQTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O/c1-11-16(17(25)23(3)13-6-8-22(2)9-7-13)20-21-24(11)15-5-4-12(18)10-14(15)19/h4-5,10,13H,6-9H2,1-3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide?
1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide has a molecular weight of 365.84 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide is sourced from PubChem (CID 126773597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).