1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea

C18H20N6O — CID 126427646

IUPAC1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea
SMILESCc1ccnc([C@@H](NC(=O)Nc2ccc3c(c2)nnn3C)C2CC2)c1
InChIInChI=1S/C18H20N6O/c1-11-7-8-19-15(9-11)17(12-3-4-12)21-18(25)20-13-5-6-16-14(10-13)22-23-24(16)2/h5-10,12,17H,3-4H2,1-2H3,(H2,20,21,25)/t17-/m0/s1
InChIKeyLKEIEJIYIZDKOJ-KRWDZBQOSA-N
MW336.40 g/mol
LogP2.94
Rot. Bonds4

About 1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea

1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 126427646) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID126427646
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea
SMILESCc1ccnc([C@@H](NC(=O)Nc2ccc3c(c2)nnn3C)C2CC2)c1
InChIInChI=1S/C18H20N6O/c1-11-7-8-19-15(9-11)17(12-3-4-12)21-18(25)20-13-5-6-16-14(10-13)22-23-24(16)2/h5-10,12,17H,3-4H2,1-2H3,(H2,20,21,25)/t17-/m0/s1
InChIKeyLKEIEJIYIZDKOJ-KRWDZBQOSA-N
XLogP2.94
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea (CID 126427646) is 1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea is Cc1ccnc([C@@H](NC(=O)Nc2ccc3c(c2)nnn3C)C2CC2)c1.
What is the InChIKey of 1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is LKEIEJIYIZDKOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N6O/c1-11-7-8-19-15(9-11)17(12-3-4-12)21-18(25)20-13-5-6-16-14(10-13)22-23-24(16)2/h5-10,12,17H,3-4H2,1-2H3,(H2,20,21,25)/t17-/m0/s1.
What are the key properties of 1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea?
1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 336.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 126427646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).