1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea

C19H22N8O — CID 125156208

IUPAC1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea
SMILESCc1nc(-c2ccc(NC(=O)N[C@H]3CCCN(c4cnccn4)C3)cc2)n[nH]1
InChIInChI=1S/C19H22N8O/c1-13-22-18(26-25-13)14-4-6-15(7-5-14)23-19(28)24-16-3-2-10-27(12-16)17-11-20-8-9-21-17/h4-9,11,16H,2-3,10,12H2,1H3,(H,22,25,26)(H2,23,24,28)/t16-/m0/s1
InChIKeyLQRKJPRWUFNCTE-INIZCTEOSA-N
MW378.44 g/mol
LogP2.36
Rot. Bonds4

About 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea

1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea (PubChem CID 125156208) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea
PubChem CID125156208
Molecular FormulaC19H22N8O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea
SMILESCc1nc(-c2ccc(NC(=O)N[C@H]3CCCN(c4cnccn4)C3)cc2)n[nH]1
InChIInChI=1S/C19H22N8O/c1-13-22-18(26-25-13)14-4-6-15(7-5-14)23-19(28)24-16-3-2-10-27(12-16)17-11-20-8-9-21-17/h4-9,11,16H,2-3,10,12H2,1H3,(H,22,25,26)(H2,23,24,28)/t16-/m0/s1
InChIKeyLQRKJPRWUFNCTE-INIZCTEOSA-N
XLogP2.36
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea with MolForge

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Related Compounds

1-(4-methylphenyl)-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea
CID 53181789
1-(4-methylphenyl)-3-[[(3R)-1-pyrazin-2-ylpiperidin-3-yl]methyl]urea
CID 124559977
3-(4-methoxyphenyl)-N-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]-1H-pyrazole-5-carboxamide
CID 126442521
methyl 4-[(1-pyrazin-2-ylpiperidin-4-yl)carbamoylamino]benzoate
CID 118790178
1-phenyl-3-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]urea
CID 53181782
N-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-4-pyrrolidin-1-ylbenzamide
CID 99990589
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 120566735
4-(6-aminopyrimidin-4-yl)-N-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]benzamide
CID 126448073
1-(2-methyl-1,3-benzothiazol-5-yl)-3-(1-pyrazin-2-ylpiperidin-4-yl)urea
CID 118784685
(3R)-1-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125166749
(3S)-N-methyl-1-pyrazin-2-ylpiperidin-3-amine
CID 94476433
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-pyridin-3-yloxypiperidine-1-carboxamide
CID 72930379

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea?
The IUPAC name of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea (CID 125156208) is 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea.
What is the SMILES notation for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea?
The canonical SMILES for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea is Cc1nc(-c2ccc(NC(=O)N[C@H]3CCCN(c4cnccn4)C3)cc2)n[nH]1.
What is the InChIKey of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea?
The InChIKey is LQRKJPRWUFNCTE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N8O/c1-13-22-18(26-25-13)14-4-6-15(7-5-14)23-19(28)24-16-3-2-10-27(12-16)17-11-20-8-9-21-17/h4-9,11,16H,2-3,10,12H2,1H3,(H,22,25,26)(H2,23,24,28)/t16-/m0/s1.
What are the key properties of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea?
1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea has a molecular weight of 378.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(3S)-1-pyrazin-2-ylpiperidin-3-yl]urea is sourced from PubChem (CID 125156208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).