[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride

C16H20ClF2N5O2 — CID 119472670

IUPAC[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCNCC2C)nnn1-c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C16H19F2N5O2.ClH/c1-10-9-19-7-8-22(10)15(24)14-11(2)23(21-20-14)12-3-5-13(6-4-12)25-16(17)18;/h3-6,10,16,19H,7-9H2,1-2H3;1H
InChIKeyWJLIXPYFLYJHRF-UHFFFAOYSA-N
MW387.82 g/mol
LogP2.03
Rot. Bonds4

About [1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride

[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119472670) has the molecular formula C16H20ClF2N5O2 and a molecular weight of 387.82 g/mol. Its IUPAC name is [1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119472670
Molecular FormulaC16H20ClF2N5O2
Molecular Weight387.82 g/mol
Exact Mass387.13
IUPAC Name[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCNCC2C)nnn1-c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C16H19F2N5O2.ClH/c1-10-9-19-7-8-22(10)15(24)14-11(2)23(21-20-14)12-3-5-13(6-4-12)25-16(17)18;/h3-6,10,16,19H,7-9H2,1-2H3;1H
InChIKeyWJLIXPYFLYJHRF-UHFFFAOYSA-N
XLogP2.03
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone
CID 119417545
[4-(difluoromethoxy)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 62672938
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119532288
2-[4-(difluoromethoxy)phenyl]-1-(2-methylpiperazin-1-yl)ethanone
CID 119471466
cis-(1S,3R)-3-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676436
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
CID 120809826
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid
CID 119172030
[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119632254
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 124589610
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119433022

Frequently Asked Questions

What is the IUPAC name of [1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride (CID 119472670) is [1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride is Cc1c(C(=O)N2CCNCC2C)nnn1-c1ccc(OC(F)F)cc1.Cl.
What is the InChIKey of [1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is WJLIXPYFLYJHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O2.ClH/c1-10-9-19-7-8-22(10)15(24)14-11(2)23(21-20-14)12-3-5-13(6-4-12)25-16(17)18;/h3-6,10,16,19H,7-9H2,1-2H3;1H.
What are the key properties of [1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride?
[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 387.82 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119472670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).