[1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide

C15H16N6 — CID 759769

IUPAC[1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide
SMILESCc1nc(CN2CCC/C2=N\C#N)n(-c2ccccc2)n1
InChIInChI=1S/C15H16N6/c1-12-18-15(10-20-9-5-8-14(20)17-11-16)21(19-12)13-6-3-2-4-7-13/h2-4,6-7H,5,8-10H2,1H3/b17-14+
InChIKeyRJNRCAWWBCOWIY-SAPNQHFASA-N
MW280.34 g/mol
LogP2.05
Rot. Bonds3

About [1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide

[1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide (PubChem CID 759769) has the molecular formula C15H16N6 and a molecular weight of 280.34 g/mol. Its IUPAC name is [1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide
PubChem CID759769
Molecular FormulaC15H16N6
Molecular Weight280.34 g/mol
Exact Mass280.14
IUPAC Name[1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide
SMILESCc1nc(CN2CCC/C2=N\C#N)n(-c2ccccc2)n1
InChIInChI=1S/C15H16N6/c1-12-18-15(10-20-9-5-8-14(20)17-11-16)21(19-12)13-6-3-2-4-7-13/h2-4,6-7H,5,8-10H2,1H3/b17-14+
InChIKeyRJNRCAWWBCOWIY-SAPNQHFASA-N
XLogP2.05
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Pyrrolidinone, 1-((1-phenyl-1H-1,2,4-triazol-5-yl)methyl)-
CID 645891
3-methyl-4-phenyl-4H-1,2,4-triazole
CID 12216908
N,N-dimethyl-1-(1-phenyltetrazol-5-yl)methanamine
CID 3826763
(1-((1-Phenyl-1H-1,2,4-triazol-5-yl)methyl)-2-pyrrolidinylidene)cyanamide
CID 3074553
1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 2999365
{1-[3-(5-Dimethylaminomethyl-tetrazol-1-yl)-phenyl]-1H-tetrazol-5-ylmethyl}-dimethyl-amine
CID 3620004
3,5-Dimethyl-4-phenyl-1,2,4-triazole
CID 12216888
4H-(1,2,4)Triazolo(4,3-a)(1,5)benzodiazepin-5-amine, N,N-dipropyl-
CID 376216
(4-phenyl-4H-1,2,4-triazol-3-yl)methanamine
CID 24701192
2-(4-phenyl-4H-1,2,4-triazol-3-yl)acetonitrile
CID 4613256
3-methyl-1-phenyl-1H-1,2,4-triazol-5-amine
CID 11629673
1-[5-Ethyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]-4-phenylpiperazine
CID 71762539

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide?
The IUPAC name of [1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide (CID 759769) is [1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide.
What is the SMILES notation for [1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide?
The canonical SMILES for [1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide is Cc1nc(CN2CCC/C2=N\C#N)n(-c2ccccc2)n1.
What is the InChIKey of [1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide?
The InChIKey is RJNRCAWWBCOWIY-SAPNQHFASA-N. The full InChI is InChI=1S/C15H16N6/c1-12-18-15(10-20-9-5-8-14(20)17-11-16)21(19-12)13-6-3-2-4-7-13/h2-4,6-7H,5,8-10H2,1H3/b17-14+.
What are the key properties of [1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide?
[1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide has a molecular weight of 280.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide is sourced from PubChem (CID 759769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).