cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H20N4O3 — CID 122065292

IUPACcis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCn1cnnc1-c1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C17H20N4O3/c1-4-21-9-18-20-14(21)10-6-5-7-11(8-10)19-15(22)12-13(16(23)24)17(12,2)3/h5-9,12-13H,4H2,1-3H3,(H,19,22)(H,23,24)/t12-,13+/m0/s1
InChIKeyPJQHJGKTCFIPAX-QWHCGFSZSA-N
MW328.37 g/mol
LogP2.26
Rot. Bonds5

About cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065292) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065292
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namecis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCn1cnnc1-c1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C17H20N4O3/c1-4-21-9-18-20-14(21)10-6-5-7-11(8-10)19-15(22)12-13(16(23)24)17(12,2)3/h5-9,12-13H,4H2,1-3H3,(H,19,22)(H,23,24)/t12-,13+/m0/s1
InChIKeyPJQHJGKTCFIPAX-QWHCGFSZSA-N
XLogP2.26
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-amino-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119856940
3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid
CID 122065291
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119856957
cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122066619
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyridine-3-carboxamide
CID 32577899
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47026541
4-(aminomethyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939619
4-acetamido-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 32582091
(2E,4E)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]hexa-2,4-dienamide
CID 32581802
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3,5-difluorobenzamide
CID 32572893
cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95392149
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-methylthiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065292) is cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCn1cnnc1-c1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c1.
What is the InChIKey of cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PJQHJGKTCFIPAX-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-21-9-18-20-14(21)10-6-5-7-11(8-10)19-15(22)12-13(16(23)24)17(12,2)3/h5-9,12-13H,4H2,1-3H3,(H,19,22)(H,23,24)/t12-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).