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

C20H21N5O — CID 97081624

IUPAC1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)NC[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C20H21N5O/c26-20(22-12-17-10-18(17)15-6-2-1-3-7-15)21-11-14-5-4-8-16(9-14)19-23-13-24-25-19/h1-9,13,17-18H,10-12H2,(H2,21,22,26)(H,23,24,25)/t17-,18+/m1/s1
InChIKeyMJQIZQFUTAVRNK-MSOLQXFVSA-N
MW347.42 g/mol
LogP3.07
Rot. Bonds6

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

1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea (PubChem CID 97081624) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
PubChem CID97081624
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)NC[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C20H21N5O/c26-20(22-12-17-10-18(17)15-6-2-1-3-7-15)21-11-14-5-4-8-16(9-14)19-23-13-24-25-19/h1-9,13,17-18H,10-12H2,(H2,21,22,26)(H,23,24,25)/t17-,18+/m1/s1
InChIKeyMJQIZQFUTAVRNK-MSOLQXFVSA-N
XLogP3.07
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea (CID 97081624) is 1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea is O=C(NCc1cccc(-c2ncn[nH]2)c1)NC[C@H]1C[C@H]1c1ccccc1.
What is the InChIKey of 1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The InChIKey is MJQIZQFUTAVRNK-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21N5O/c26-20(22-12-17-10-18(17)15-6-2-1-3-7-15)21-11-14-5-4-8-16(9-14)19-23-13-24-25-19/h1-9,13,17-18H,10-12H2,(H2,21,22,26)(H,23,24,25)/t17-,18+/m1/s1.
What are the key properties of 1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea has a molecular weight of 347.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 97081624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).