cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide

C16H17ClN4O — CID 97077113

IUPACcis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)[C@@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN4O/c17-11-4-1-3-10(7-11)12-8-13(12)16(22)18-9-15-20-19-14-5-2-6-21(14)15/h1,3-4,7,12-13H,2,5-6,8-9H2,(H,18,22)/t12-,13-/m1/s1
InChIKeyUMADCLJFXVKPFA-CHWSQXEVSA-N
MW316.79 g/mol
LogP2.30
Rot. Bonds4

About cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide

cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 97077113) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide
PubChem CID97077113
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Namecis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)[C@@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN4O/c17-11-4-1-3-10(7-11)12-8-13(12)16(22)18-9-15-20-19-14-5-2-6-21(14)15/h1,3-4,7,12-13H,2,5-6,8-9H2,(H,18,22)/t12-,13-/m1/s1
InChIKeyUMADCLJFXVKPFA-CHWSQXEVSA-N
XLogP2.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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cis-(1S,2R)-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 95050916
2-(3-chlorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 49159046
2-(3-chlorophenyl)-N-[2-(ethylamino)ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119506444
1-[3-(3,4-dichlorophenyl)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 71889557
trans-(1S,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 131139995
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
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CID 111186712
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylphenyl)urea
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cis-(1S,2R)-2-(3-chlorophenyl)-N-[(2-imidazol-1-ylphenyl)methyl]cyclopropane-1-carboxamide
CID 97014244
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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide (CID 97077113) is cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide is O=C(NCc1nnc2n1CCC2)[C@@H]1C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is UMADCLJFXVKPFA-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-11-4-1-3-10(7-11)12-8-13(12)16(22)18-9-15-20-19-14-5-2-6-21(14)15/h1,3-4,7,12-13H,2,5-6,8-9H2,(H,18,22)/t12-,13-/m1/s1.
What are the key properties of cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 316.79 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(3-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 97077113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).