1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one

C16H20N4O — CID 91653773

IUPAC1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCc1nc([C@@H]2CCCN2C(=O)CCc2ccccc2)n[nH]1
InChIInChI=1S/C16H20N4O/c1-12-17-16(19-18-12)14-8-5-11-20(14)15(21)10-9-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,18,19)/t14-/m0/s1
InChIKeyNAUCCLGSITXHGP-AWEZNQCLSA-N
MW284.36 g/mol
LogP2.41
Rot. Bonds4

About 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 91653773) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID91653773
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCc1nc([C@@H]2CCCN2C(=O)CCc2ccccc2)n[nH]1
InChIInChI=1S/C16H20N4O/c1-12-17-16(19-18-12)14-8-5-11-20(14)15(21)10-9-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,18,19)/t14-/m0/s1
InChIKeyNAUCCLGSITXHGP-AWEZNQCLSA-N
XLogP2.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2975955
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 9808447
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 66674351
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 44280767
3-amino-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 9937578
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 44280731
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70687723
3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide
CID 90667234
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 44280878
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 44281174
N-[(1S)-1-(3-benzyl-1H-1,2,4-triazol-5-yl)-3-(methylthio)propyl]acetamide
CID 50968698
1-isobutyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
CID 50973470

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 91653773) is 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one is Cc1nc([C@@H]2CCCN2C(=O)CCc2ccccc2)n[nH]1.
What is the InChIKey of 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is NAUCCLGSITXHGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O/c1-12-17-16(19-18-12)14-8-5-11-20(14)15(21)10-9-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,18,19)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 284.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 91653773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).