1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea

C17H19N7O — CID 96517986

IUPAC1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
SMILESCC[C@H](NC(=O)Nc1ccc(-n2cnnn2)c(C)c1)c1ccncc1
InChIInChI=1S/C17H19N7O/c1-3-15(13-6-8-18-9-7-13)21-17(25)20-14-4-5-16(12(2)10-14)24-11-19-22-23-24/h4-11,15H,3H2,1-2H3,(H2,20,21,25)/t15-/m0/s1
InChIKeyFDHNWOBYSOTLJY-HNNXBMFYSA-N
MW337.39 g/mol
LogP2.64
Rot. Bonds5

About 1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea

1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea (PubChem CID 96517986) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea.

Molecular Properties

Compound Name1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
PubChem CID96517986
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
SMILESCC[C@H](NC(=O)Nc1ccc(-n2cnnn2)c(C)c1)c1ccncc1
InChIInChI=1S/C17H19N7O/c1-3-15(13-6-8-18-9-7-13)21-17(25)20-14-4-5-16(12(2)10-14)24-11-19-22-23-24/h4-11,15H,3H2,1-2H3,(H2,20,21,25)/t15-/m0/s1
InChIKeyFDHNWOBYSOTLJY-HNNXBMFYSA-N
XLogP2.64
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
The IUPAC name of 1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea (CID 96517986) is 1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea.
What is the SMILES notation for 1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
The canonical SMILES for 1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea is CC[C@H](NC(=O)Nc1ccc(-n2cnnn2)c(C)c1)c1ccncc1.
What is the InChIKey of 1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
The InChIKey is FDHNWOBYSOTLJY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N7O/c1-3-15(13-6-8-18-9-7-13)21-17(25)20-14-4-5-16(12(2)10-14)24-11-19-22-23-24/h4-11,15H,3H2,1-2H3,(H2,20,21,25)/t15-/m0/s1.
What are the key properties of 1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea?
1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea has a molecular weight of 337.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea is sourced from PubChem (CID 96517986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).