4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide

C13H16N6O2 — CID 121494229

IUPAC4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCOCCn1cnnc1CCNC(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C13H16N6O2/c1-21-5-4-19-9-17-18-12(19)2-3-15-13(20)11-6-10(7-14)8-16-11/h6,8-9,16H,2-5H2,1H3,(H,15,20)
InChIKeyNFIVIMYTJOIRBX-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.10
Rot. Bonds7

About 4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 121494229) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID121494229
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCOCCn1cnnc1CCNC(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C13H16N6O2/c1-21-5-4-19-9-17-18-12(19)2-3-15-13(20)11-6-10(7-14)8-16-11/h6,8-9,16H,2-5H2,1H3,(H,15,20)
InChIKeyNFIVIMYTJOIRBX-UHFFFAOYSA-N
XLogP0.10
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 157016114
methyl 3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]propanoate
CID 99817939
N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
CID 155941106
N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 154565636
5-methoxy-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpyridine-4-carboxamide
CID 146043861
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-methylethanamine
CID 62711589
1-ethyl-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-6-methyl-2-oxopyridine-3-carboxamide
CID 119058957
4-cyano-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 122558978
N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5-(pyrrolidin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 171711960
2-(2-chlorophenyl)-2-hydroxy-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 118765487
4-(2-methoxyethyl)-3-propyl-1,2,4-triazole
CID 115393557
cis-(1S,2R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 135088766

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide (CID 121494229) is 4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide is COCCn1cnnc1CCNC(=O)c1cc(C#N)c[nH]1.
What is the InChIKey of 4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is NFIVIMYTJOIRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-21-5-4-19-9-17-18-12(19)2-3-15-13(20)11-6-10(7-14)8-16-11/h6,8-9,16H,2-5H2,1H3,(H,15,20).
What are the key properties of 4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 121494229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).