1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one

C20H26N4O — CID 99768088

IUPAC1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC[C@H]1c1nncn1CC1CC1
InChIInChI=1S/C20H26N4O/c25-19(12-11-16-6-2-1-3-7-16)24-13-5-4-8-18(24)20-22-21-15-23(20)14-17-9-10-17/h1-3,6-7,15,17-18H,4-5,8-14H2/t18-/m0/s1
InChIKeyPOIBPNFXRFEDNK-SFHVURJKSA-N
MW338.46 g/mol
LogP3.37
Rot. Bonds6

About 1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one

1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 99768088) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID99768088
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC[C@H]1c1nncn1CC1CC1
InChIInChI=1S/C20H26N4O/c25-19(12-11-16-6-2-1-3-7-16)24-13-5-4-8-18(24)20-22-21-15-23(20)14-17-9-10-17/h1-3,6-7,15,17-18H,4-5,8-14H2/t18-/m0/s1
InChIKeyPOIBPNFXRFEDNK-SFHVURJKSA-N
XLogP3.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
CID 87052186
4-phenyl-1-[(2S)-2-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 99768083
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 87052185
1-[2-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methoxyethanone
CID 87052229
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 87052183
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 87052153
(5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 163339649
3-(2-methylphenyl)-1-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 95981099
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110266816
3-phenyl-1-(2-phenylazetidin-1-yl)propan-1-one
CID 47034527
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
4-phenyl-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
CID 110202198

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one (CID 99768088) is 1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCCC[C@H]1c1nncn1CC1CC1.
What is the InChIKey of 1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is POIBPNFXRFEDNK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O/c25-19(12-11-16-6-2-1-3-7-16)24-13-5-4-8-18(24)20-22-21-15-23(20)14-17-9-10-17/h1-3,6-7,15,17-18H,4-5,8-14H2/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 338.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 99768088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).