1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea

C14H20N6O — CID 155951877

IUPAC1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea
SMILESCCC(C)CNC(=O)NCc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C14H20N6O/c1-3-10(2)8-16-14(21)17-9-12-18-13(20-19-12)11-4-6-15-7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,21)(H,18,19,20)
InChIKeyKKQQZEKSSHFWGH-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.71
Rot. Bonds6

About 1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea

1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea (PubChem CID 155951877) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea
PubChem CID155951877
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea
SMILESCCC(C)CNC(=O)NCc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C14H20N6O/c1-3-10(2)8-16-14(21)17-9-12-18-13(20-19-12)11-4-6-15-7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,21)(H,18,19,20)
InChIKeyKKQQZEKSSHFWGH-UHFFFAOYSA-N
XLogP1.71
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea with MolForge

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Related Compounds

tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
CID 71124077
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 69317898
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
2-(2-methylimidazol-1-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 131925368
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride
CID 162335175
2-methoxy-2-phenyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 16672586
5-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazine-2-carboxamide
CID 46958783
2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetamide
CID 11264149
N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazole-2-carboxamide
CID 25106890
2-(2,5-dimethoxyphenyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 16672587
(5R)-3,5-dimethyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4H-1,2-oxazole-5-carboxamide
CID 124757478
2-methyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 73440586

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea?
The IUPAC name of 1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea (CID 155951877) is 1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea.
What is the SMILES notation for 1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea?
The canonical SMILES for 1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea is CCC(C)CNC(=O)NCc1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of 1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea?
The InChIKey is KKQQZEKSSHFWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-3-10(2)8-16-14(21)17-9-12-18-13(20-19-12)11-4-6-15-7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,21)(H,18,19,20).
What are the key properties of 1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea?
1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea has a molecular weight of 288.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea is sourced from PubChem (CID 155951877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).