1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone

C16H19F2N5O2 — CID 119417545

IUPAC1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCCNCC2)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H19F2N5O2/c1-11-14(15(24)22-9-2-7-19-8-10-22)20-21-23(11)12-3-5-13(6-4-12)25-16(17)18/h3-6,16,19H,2,7-10H2,1H3
InChIKeyIMUQMAJJVWVCGG-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.61
Rot. Bonds4

About 1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone

1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone (PubChem CID 119417545) has the molecular formula C16H19F2N5O2 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone
PubChem CID119417545
Molecular FormulaC16H19F2N5O2
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCCNCC2)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H19F2N5O2/c1-11-14(15(24)22-9-2-7-19-8-10-22)20-21-23(11)12-3-5-13(6-4-12)25-16(17)18/h3-6,16,19H,2,7-10H2,1H3
InChIKeyIMUQMAJJVWVCGG-UHFFFAOYSA-N
XLogP1.61
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472670
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
CID 120809826
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 124589610
[4-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119561301
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
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119489808
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119532288
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
N-(1-amino-2-methylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119524142
N-(1-aminopropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide
CID 119584203
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone (CID 119417545) is 1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone is Cc1c(C(=O)N2CCCNCC2)nnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone?
The InChIKey is IMUQMAJJVWVCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O2/c1-11-14(15(24)22-9-2-7-19-8-10-22)20-21-23(11)12-3-5-13(6-4-12)25-16(17)18/h3-6,16,19H,2,7-10H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone?
1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone has a molecular weight of 351.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 119417545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).