[(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride

C14H18ClN5O — CID 119413554

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
SMILESCc1cc(C(=O)N2CC[C@@H](N)C2)ccc1-n1cncn1.Cl
InChIInChI=1S/C14H17N5O.ClH/c1-10-6-11(14(20)18-5-4-12(15)7-18)2-3-13(10)19-9-16-8-17-19;/h2-3,6,8-9,12H,4-5,7,15H2,1H3;1H/t12-;/m1./s1
InChIKeyCUFIVSKUCCMGRO-UTONKHPSSA-N
MW307.79 g/mol
LogP1.17
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride (PubChem CID 119413554) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
PubChem CID119413554
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
SMILESCc1cc(C(=O)N2CC[C@@H](N)C2)ccc1-n1cncn1.Cl
InChIInChI=1S/C14H17N5O.ClH/c1-10-6-11(14(20)18-5-4-12(15)7-18)2-3-13(10)19-9-16-8-17-19;/h2-3,6,8-9,12H,4-5,7,15H2,1H3;1H/t12-;/m1./s1
InChIKeyCUFIVSKUCCMGRO-UTONKHPSSA-N
XLogP1.17
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride with MolForge

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124594340
[4-(1-aminoethyl)piperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119521017
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089
[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 99817438
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
[(3R)-3-aminopyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone;hydrochloride
CID 119413588
N-(cyclopropylmethyl)-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 166214673
[(3R)-3-aminopyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 129462233
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide
CID 60929947
[(3S)-3-aminopyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922341
(3-aminopyrrolidin-1-yl)-(3,4-dichlorophenyl)methanone
CID 59657843

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride (CID 119413554) is [(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride is Cc1cc(C(=O)N2CC[C@@H](N)C2)ccc1-n1cncn1.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The InChIKey is CUFIVSKUCCMGRO-UTONKHPSSA-N. The full InChI is InChI=1S/C14H17N5O.ClH/c1-10-6-11(14(20)18-5-4-12(15)7-18)2-3-13(10)19-9-16-8-17-19;/h2-3,6,8-9,12H,4-5,7,15H2,1H3;1H/t12-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride has a molecular weight of 307.79 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119413554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).