1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

C17H23N5O2 — CID 110937101

IUPAC1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2n1CCCC2)NCC(O)Cc1ccccc1
InChIInChI=1S/C17H23N5O2/c23-14(10-13-6-2-1-3-7-13)11-18-17(24)19-12-16-21-20-15-8-4-5-9-22(15)16/h1-3,6-7,14,23H,4-5,8-12H2,(H2,18,19,24)
InChIKeyCBWPHVDDHOCXRG-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.02
Rot. Bonds6

About 1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (PubChem CID 110937101) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
PubChem CID110937101
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2n1CCCC2)NCC(O)Cc1ccccc1
InChIInChI=1S/C17H23N5O2/c23-14(10-13-6-2-1-3-7-13)11-18-17(24)19-12-16-21-20-15-8-4-5-9-22(15)16/h1-3,6-7,14,23H,4-5,8-12H2,(H2,18,19,24)
InChIKeyCBWPHVDDHOCXRG-UHFFFAOYSA-N
XLogP1.02
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-methoxy-2-phenylethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 94055420
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 111440828
4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 47044256
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 97076666
1-(2,3-diphenylpropyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109389587
1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 95299077
1-(1-phenylpyrazol-3-yl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 53499346
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94021346
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 94160787
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 94028932

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (CID 110937101) is 1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is O=C(NCc1nnc2n1CCCC2)NCC(O)Cc1ccccc1.
What is the InChIKey of 1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The InChIKey is CBWPHVDDHOCXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c23-14(10-13-6-2-1-3-7-13)11-18-17(24)19-12-16-21-20-15-8-4-5-9-22(15)16/h1-3,6-7,14,23H,4-5,8-12H2,(H2,18,19,24).
What are the key properties of 1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea has a molecular weight of 329.40 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is sourced from PubChem (CID 110937101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).