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

C18H25N5O2 — CID 111426908

IUPAC1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)NCC1(O)CCCCCC1
InChIInChI=1S/C18H25N5O2/c24-17(20-12-18(25)8-3-1-2-4-9-18)19-11-14-6-5-7-15(10-14)16-21-13-22-23-16/h5-7,10,13,25H,1-4,8-9,11-12H2,(H2,19,20,24)(H,21,22,23)
InChIKeyQSRWPWVDWGPPAP-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.36
Rot. Bonds5

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

1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea (PubChem CID 111426908) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
PubChem CID111426908
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-c2ncn[nH]2)c1)NCC1(O)CCCCCC1
InChIInChI=1S/C18H25N5O2/c24-17(20-12-18(25)8-3-1-2-4-9-18)19-11-14-6-5-7-15(10-14)16-21-13-22-23-16/h5-7,10,13,25H,1-4,8-9,11-12H2,(H2,19,20,24)(H,21,22,23)
InChIKeyQSRWPWVDWGPPAP-UHFFFAOYSA-N
XLogP2.36
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-phenylcyclopropyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 71931004
3-[3-(1H-1,2,4-triazol-5-yl)phenyl]propan-1-ol
CID 141707056
[3-(1H-1,2,4-triazol-5-yl)phenyl]methylcarbamic acid
CID 155169585
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 75383140
1-(2-cyclopropyloxan-4-yl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 86793317
1-[[(1S,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 97081624
1-[[(1S,2S)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 97081625
1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 97081626
1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 97081627
1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 97881902
1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 97881903
1-[(2R,4R)-2-cyclopropyloxan-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 97881904

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea (CID 111426908) is 1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea is O=C(NCc1cccc(-c2ncn[nH]2)c1)NCC1(O)CCCCCC1.
What is the InChIKey of 1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The InChIKey is QSRWPWVDWGPPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c24-17(20-12-18(25)8-3-1-2-4-9-18)19-11-14-6-5-7-15(10-14)16-21-13-22-23-16/h5-7,10,13,25H,1-4,8-9,11-12H2,(H2,19,20,24)(H,21,22,23).
What are the key properties of 1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 111426908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).