3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea

C17H25N5O2 — CID 164631661

IUPAC3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCOc1ccccc1[C@H](CC(C)C)NC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C17H25N5O2/c1-12(2)9-14(13-7-5-6-8-15(13)24-4)20-17(23)22(3)10-16-18-11-19-21-16/h5-8,11-12,14H,9-10H2,1-4H3,(H,20,23)(H,18,19,21)/t14-/m0/s1
InChIKeyFOKDATQWWRDVLI-AWEZNQCLSA-N
MW331.42 g/mol
LogP2.74
Rot. Bonds7

About 3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea

3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 164631661) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID164631661
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCOc1ccccc1[C@H](CC(C)C)NC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C17H25N5O2/c1-12(2)9-14(13-7-5-6-8-15(13)24-4)20-17(23)22(3)10-16-18-11-19-21-16/h5-8,11-12,14H,9-10H2,1-4H3,(H,20,23)(H,18,19,21)/t14-/m0/s1
InChIKeyFOKDATQWWRDVLI-AWEZNQCLSA-N
XLogP2.74
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 164631661) is 3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea is COc1ccccc1[C@H](CC(C)C)NC(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is FOKDATQWWRDVLI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12(2)9-14(13-7-5-6-8-15(13)24-4)20-17(23)22(3)10-16-18-11-19-21-16/h5-8,11-12,14H,9-10H2,1-4H3,(H,20,23)(H,18,19,21)/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 331.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-methoxyphenyl)-3-methylbutyl]-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 164631661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).