1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide

C16H20BrN5O — CID 119534305

IUPAC1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCCC2CCNC2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C16H20BrN5O/c1-11-15(16(23)19-8-6-12-5-7-18-10-12)20-21-22(11)14-4-2-3-13(17)9-14/h2-4,9,12,18H,5-8,10H2,1H3,(H,19,23)
InChIKeyNRJPWVUJOFAOHP-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.07
Rot. Bonds5

About 1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide

1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide (PubChem CID 119534305) has the molecular formula C16H20BrN5O and a molecular weight of 378.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide
PubChem CID119534305
Molecular FormulaC16H20BrN5O
Molecular Weight378.27 g/mol
Exact Mass377.09
IUPAC Name1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCCC2CCNC2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C16H20BrN5O/c1-11-15(16(23)19-8-6-12-5-7-18-10-12)20-21-22(11)14-4-2-3-13(17)9-14/h2-4,9,12,18H,5-8,10H2,1H3,(H,19,23)
InChIKeyNRJPWVUJOFAOHP-UHFFFAOYSA-N
XLogP2.07
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)pyrazole-4-carboxamide
CID 119535088
5-methyl-N-(2-piperidin-3-ylethyl)-1-quinolin-6-yltriazole-4-carboxamide
CID 119555935
1-(4-methoxyphenyl)-5-methyl-N-(2-piperidin-3-ylethyl)triazole-4-carboxamide
CID 119555823
1-(3-chlorophenyl)-5-ethyl-N-(2-piperidin-3-ylethyl)triazole-4-carboxamide
CID 119555457
1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
CID 55874451
1-(3-bromophenyl)-N-(dicyclopropylmethyl)-5-methyltriazole-4-carboxamide
CID 87024267
5-methyl-N-(2-piperidin-3-ylethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119556632
N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
CID 56586626
1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide
CID 55871898
1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
CID 47299654
3-bromo-5-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 113460894
2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid
CID 119195533

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide (CID 119534305) is 1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide is Cc1c(C(=O)NCCC2CCNC2)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide?
The InChIKey is NRJPWVUJOFAOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O/c1-11-15(16(23)19-8-6-12-5-7-18-10-12)20-21-22(11)14-4-2-3-13(17)9-14/h2-4,9,12,18H,5-8,10H2,1H3,(H,19,23).
What are the key properties of 1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide?
1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide has a molecular weight of 378.27 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 119534305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).